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New Insights into Thermodynamics of Solutes in Neat and Complex Solvents-Further Progress and Extensions

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 6641

Special Issue Editors

Prof. Dr. Piotr Cysewski

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Guest Editor
Department of Physical Chemistry, Pharmacy Faculty, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950 Bydgoszcz, Poland
Interests: theoretical chemistry; in silico modeling; solution thermodynamics; new materials screening
Special Issues, Collections and Topics in MDPI journals
Dr. Tomasz Jeliński

E-Mail Website
Guest Editor
Collegium Medicum in Bydgoszcz, Department of Physical Chemistry, Nicolaus Copernicus University, Toruń, Poland
Interests: solubility of pharmaceuticals; natural deep eutectic solvents; ionic liquids; binary solvents; solution thermodynamics
Special Issues, Collections and Topics in MDPI journals
Dr. Maciej Przybyłek

E-Mail Website
Guest Editor
Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950 Bydgoszcz, Poland
Interests: pharmacy; physical pharmacy; physical chemistry; biomaterials; environmental chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The field of the physicochemical characteristics of solute-solvent systems is simultaneously an old and new domain. This branch of physical chemistry covers many theoretical aspects and is fundamental to a plethora of practical applications. The value of solute concentration at the equilibrium state with a multicomponent liquid solution is still unpredictable, despite decades of theoretical disputes and experimental investigations. However, from the general point of view, the conditions of this state are quite clear and are conditioned by fundamental thermodynamic laws. Nevertheless, the existence of many factors affecting real systems means that saturate systems are still an interesting subject worth deeper exploration. This new Special Issue, being the continuation of a previous successful collection entitled "New Insights into Thermodynamics of Solutes in Neat and Complex Solvents", now provides space for further progress and extensions in this field.

Hence, I am happy to invite researchers involved in the field of solid-liquid (SLE) and liquid-liquid (LLE) equilibria to present their high-quality results in this forum, which is freely available for open access and discussion. All theoretical aspects using the current standards in quantum chemistry, chemometrics, deep learning, and other relevant approaches are welcomed. Additionally, methodological advancements in the field of solubility determination, extraction, crystallization, or new forms of drugs are within the scope of this forum. Likewise, reports regarding new biodegradable, nontoxic, and nonflammable biosolvents and other low-cost and greener organic solvents for a variety of processing purposes are greeted with enthusiasm. The application of liquid mixtures in pharmaceutical and analytical sciences and technological advancements are also within the multidisciplinary scope of this Special Issue.

We are looking forward to new, exciting manuscripts addressing the above and related topics and expanding the community of colleagues sharing ideas, achievements, and implementations.

Prof. Dr. Piotr Cysewski
Dr. Tomasz Jeliński
Dr. Maciej Przybyłek
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • solubility
  • pharmaceuticals
  • solvent selection
  • green solvents
  • thermodynamic modeling
  • co-solvation
  • extraction
  • crystallization

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Published Papers (4 papers)

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Research

15 pages, 2866 KiB  
Article
Study of the Ternary Mixture of Methanol/Formamide/Acetonitrile via Solvatochromic Probes
by Nelson Nunes, Ruben Elvas-Leitão and Filomena Martins
Molecules 2024, 29(1), 246; https://doi.org/10.3390/molecules29010246 - 2 Jan 2024
Cited by 1 | Viewed by 1060
Abstract
Following previous studies, the ternary mixture of methanol/formamide/acetonitrile (MeOH/Formamide/MeCN) was studied using the UV-Vis absorption spectra at 298.15 K with a set of five probes, 4-nitroaniline, 4-nitroanisole, 4-nitrophenol, N,N-dimethyl-4-nitroaniline and 2,6-diphenyl-4-(2,4,6-triphenyl-1-pyridinio)phenolate (Reichardt betaine dye), for a total of 22 mole [...] Read more.
Following previous studies, the ternary mixture of methanol/formamide/acetonitrile (MeOH/Formamide/MeCN) was studied using the UV-Vis absorption spectra at 298.15 K with a set of five probes, 4-nitroaniline, 4-nitroanisole, 4-nitrophenol, N,N-dimethyl-4-nitroaniline and 2,6-diphenyl-4-(2,4,6-triphenyl-1-pyridinio)phenolate (Reichardt betaine dye), for a total of 22 mole ternary fractions. In addition, nine mole fractions of the underling binary mixtures, MeOH/Formamide and Formamide/MeCN were also tested. Spectroscopic results were used to model the preferential solvation order for each probe in the mixtures. The Kamlet–Taft solvatochromic solvent parameters, α, β, and π*, were also computed through the use of the solvatochromic shifts of the five probe indicators. Moreover, discrepancies in the spectroscopic behavior of 4-nitrophenol in formamide-rich mixtures were observed and analyzed. Full article
(This article belongs to the Special Issue New Insights into Thermodynamics of Solutes in Neat and Complex Solvents-Further Progress and Extensions)
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17 pages, 564 KiB  
Article
Thermodynamic Assessment of Triclocarban Dissolution Process in N-Methyl-2-pyrrolidone + Water Cosolvent Mixtures
by Diego Ivan Caviedes-Rubio, Claudia Patricia Ortiz, Fleming Martinez and Daniel Ricardo Delgado
Molecules 2023, 28(20), 7216; https://doi.org/10.3390/molecules28207216 - 22 Oct 2023
Cited by 4 | Viewed by 1266
Abstract
Solubility is one of the most important physicochemical properties due to its involvement in physiological (bioavailability), industrial (design) and environmental (biotoxicity) processes, and in this regard, cosolvency is one of the best strategies to increase the solubility of poorly soluble drugs in aqueous [...] Read more.
Solubility is one of the most important physicochemical properties due to its involvement in physiological (bioavailability), industrial (design) and environmental (biotoxicity) processes, and in this regard, cosolvency is one of the best strategies to increase the solubility of poorly soluble drugs in aqueous systems. Thus, the aim of this research is to thermodynamically evaluate the dissolution process of triclocarban (TCC) in cosolvent mixtures of {N-methyl-2-pyrrolidone (NMP) + water (W)} at seven temperatures (288.15, 293.15, 298.15, 303.15, 308.15, 313.15 and 318.15 K). Solubility is determined by UV/vis spectrophotometry using the flask-shaking method. The dissolution process of the TCC is endothermic and strongly dependent on the cosolvent composition, achieving the minimum solubility in pure water and the maximum solubility in NMP. The activity coefficient decreases from pure water to NMP, reaching values less than one, demonstrating the excellent positive cosolvent effect of NMP, which is corroborated by the negative values of the Gibbs energy of transfer. In general terms, the dissolution process is endothermic, and the increase in TCC solubility may be due to the affinity of TCC with NMP, in addition to the water de-structuring capacity of NMP generating a higher number of free water molecules. Full article
(This article belongs to the Special Issue New Insights into Thermodynamics of Solutes in Neat and Complex Solvents-Further Progress and Extensions)
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16 pages, 1786 KiB  
Article
Solubility and Thermodynamic Analysis of Isotretinoin in Different (DMSO + Water) Mixtures
by Faiyaz Shakeel, Nazrul Haq, Sultan Alshehri, Miteb Alenazi, Abdulrahman Alwhaibi and Ibrahim A. Alsarra
Molecules 2023, 28(20), 7110; https://doi.org/10.3390/molecules28207110 - 16 Oct 2023
Cited by 2 | Viewed by 1707
Abstract
The solubility and solution thermodynamics of isotretinoin (ITN) (3) in numerous {dimethyl sulfoxide (DMSO) (1) + water (H2O) (2)} combinations were studied at 298.2–318.2 K under fixed atmospheric pressure of 101.1 kPa. A shake flask methodology was used to determine ITN [...] Read more.
The solubility and solution thermodynamics of isotretinoin (ITN) (3) in numerous {dimethyl sulfoxide (DMSO) (1) + water (H2O) (2)} combinations were studied at 298.2–318.2 K under fixed atmospheric pressure of 101.1 kPa. A shake flask methodology was used to determine ITN solubility, and correlations were made using the “van’t Hoff, Apelblat, Buchowski-Ksiazczak λh, Yalkowsky-Roseman, Jouyban-Acree, and Jouyban-Acree-van’t Hoff models”. In mixtures of {(DMSO (1) + H2O (2)}, the solubility of ITN in mole fractions was enhanced with the temperature and DMSO mass fraction. The mole fraction solubility of ITN was highest in neat DMSO (1.02 × 10−1 at 318.2 K) and lowest in pure H2O (3.14 × 10−7 at 298.2 K). The output of computational models revealed good relationships between the solubility data from the experiments. The dissolution of ITN was “endothermic and entropy-driven” in all of the {(DMSO (1) + H2O (2)} mixtures examined, according to the positive values of measured thermodynamic parameters. Enthalpy was discovered to be the driving force behind ITN solvation in {(DMSO (1) + H2O (2)} combinations. ITN-DMSO displayed the highest molecular interactions when compared to ITN-H2O. The outcomes of this study suggest that DMSO has a great potential for solubilizing ITN in H2O. Full article
(This article belongs to the Special Issue New Insights into Thermodynamics of Solutes in Neat and Complex Solvents-Further Progress and Extensions)
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18 pages, 2827 KiB  
Article
Finding the Right Solvent: A Novel Screening Protocol for Identifying Environmentally Friendly and Cost-Effective Options for Benzenesulfonamide
by Piotr Cysewski, Tomasz Jeliński and Maciej Przybyłek
Molecules 2023, 28(13), 5008; https://doi.org/10.3390/molecules28135008 - 26 Jun 2023
Cited by 6 | Viewed by 1732
Abstract
This study investigated the solubility of benzenesulfonamide (BSA) as a model compound using experimental and computational methods. New experimental solubility data were collected in the solvents DMSO, DMF, 4FM, and their binary mixtures with water. The predictive model was constructed based on the [...] Read more.
This study investigated the solubility of benzenesulfonamide (BSA) as a model compound using experimental and computational methods. New experimental solubility data were collected in the solvents DMSO, DMF, 4FM, and their binary mixtures with water. The predictive model was constructed based on the best-performing regression models trained on available experimental data, and their hyperparameters were optimized using a newly developed Python code. To evaluate the models, a novel scoring function was formulated, considering not only the accuracy but also the bias–variance tradeoff through a learning curve analysis. An ensemble approach was adopted by selecting the top-performing regression models for test and validation subsets. The obtained model accurately back-calculated the experimental data and was used to predict the solubility of BSA in 2067 potential solvents. The analysis of the entire solvent space focused on the identification of solvents with high solubility, a low environmental impact, and affordability, leading to a refined list of potential candidates that meet all three requirements. The proposed procedure has general applicability and can significantly improve the quality and speed of experimental solvent screening. Full article
(This article belongs to the Special Issue New Insights into Thermodynamics of Solutes in Neat and Complex Solvents-Further Progress and Extensions)
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